SMIRKS
[N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:72])([H:73])[H:74])([H:75])[H:76])([C:8](=[O:9])[O:10][H:77])[H:78])([H:79])[H:80]>>[H]OC(=O)[C@@]([H])(N([H])[C:5]([C:4]([C:3]([C@:2]([N:1]([H:79])[H:80])([C:8](=[O:9])[O:10][H:77])[H:78])([H:75])[H:76])([H:73])[H:74])=[O:6])C([H])([H])S[H].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])[O:7][H:72]
Derived Operators
EVODEX.1-F563 - Elemental Balance
| P | 2 |
| O | 11 |
| C | 13 |
| S | 1 |
| N | 6 |
| H | 20 |
EVODEX.1-M531 - Mass Difference
530.0387999999999
EVODEX.1-E1386 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:107]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6](-[#16]-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:44](-[#15](-[#8]-[#15](-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6]3:[#7]:[#6](-[H]):[#7]:[#6](-[#7](-[H])-[H]):[#6]:3:[#7]:[#6]:2-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(=[#8])-[#8]-[H])(=[#8])-[#8]-[H])-[H:107]
EVODEX.1-C1475 - Reaction Operator C
([#6:5]-[#8:7].[#6@@:2])>>([H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:5])-[#6](-[H])(-[H])-[#16]-[H].[#6@:2]).[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:7]
EVODEX.1-N1887 - Reaction Operator N
[#7:1]-[#6@@:2](-[#6:3]-[#6:4]-[#6:5](=[#8:6])-[#8:7]-[H:72])(-[#6:8])-[H:78]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:5](-[#6:4]-[#6:3]-[#6@:2](-[#7:1])(-[#6:8])-[H:78])=[#8:6])-[#6](-[H])(-[H])-[#16]-[H].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:7]-[H:72]
EVODEX.1-Em21 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:44]
EVODEX.1-Nm21 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:44]
Source Full Reactions
EVODEX.1-R7657
[H][N:11]([C@@:12]([C:13]([S:14][H:49])([H:50])[H:51])([C:15](=[O:16])[O:17][H:52])[H:53])[H:54].[N:18]([C:19]1:[N:20]:[C:21]([H:56]):[N:22]:[C:23]2:[C:24]:1:[N:25]:[C:26]([H:57]):[N:27]:2[C@:28]1([H:58])[O:29][C@@:30]([C:31]([O:32][P:33](=[O:34])([O:35][H:59])[O:36][P:37](=[O:38])([O:39][H:60])[O:40][P:41](=[O:42])([O:43][H:61])[O:44][H:62])([H:63])[H:64])([H:65])[C@:45]([O:46][H:66])([H:67])[C@:47]1([O:48][H:68])[H:69])([H:70])[H:71].[N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:72])([H:73])[H:74])([H:75])[H:76])([C:8](=[O:9])[O:10][H:77])[H:78])([H:79])[H:80]>>[N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[N:11]([C@@:12]([C:13]([S:14][H:49])([H:50])[H:51])([C:15](=[O:16])[O:17][H:52])[H:53])[H:54])([H:73])[H:74])([H:75])[H:76])([C:8](=[O:9])[O:10][H:77])[H:78])([H:79])[H:80].[H][O:40][P:41](=[O:42])([O:43][H:61])[O:44][H:62].[O:7]([P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:65])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:56]):[N:20]:[C:19]([N:18]([H:70])[H:71]):[C:24]:3:[N:25]:[C:26]:2[H:57])([H:58])[C@@:47]([O:48][H:68])([H:69])[C@@:45]1([O:46][H:66])[H:67])([H:63])[H:64])(=[O:34])[O:35][H:59])(=[O:38])[O:39][H:60])[H:72]